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ISSN 2063-5346
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A FIRST-PRINCIPLE INVESTIGATION OF CAWN3 PEROVSKITE MATERIAL

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Hardik Dave, Aditya Vora
» doi: 10.53555/ecb/2022.11.12.276

Abstract

This study employs First-Principle Investigations within the DFT (Density Functional Theory) framework to investigate the intricate properties of CaWN3, a ternary nitride with immense potential for diverse technological applications [1]. Through meticulous examination of its electronic-band-structure, geometric-structure, density-of-states, phonon calculations, & elastic constants, we aim to unravel the multifaceted nature of CaWN3 [2]. Rooted in the Perdew Burke-Ernzerhof scheme meant for the general gradient approximation (GGA), our computational methodology, implemented via the QUANTUM ESPRESSO software, serves as a powerful tool for peeling back the layers of CaWN3's complexity [3]. This research not only adds to foundational comprehension of CaWN3 but also paves the way for its strategic integration into cutting-edge technologies, marking a significant step in the ongoing exploration of advanced materials [4].

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